methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C23H35NO5 — CID 157173678

IUPACmethyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CC1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-5-7-8-9-10-11-16(3)21(27)24-15-18(25)12-19(24)20(26)14-23(22(28)29-4)13-17(23)6-2/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18+,19-,23?/m0/s1
InChIKeyUTAYFDCTZTXYHU-ROIOCTRCSA-N
MW405.54 g/mol
LogP3.05
Rot. Bonds12

About methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 157173678) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID157173678
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Namemethyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CC1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-5-7-8-9-10-11-16(3)21(27)24-15-18(25)12-19(24)20(26)14-23(22(28)29-4)13-17(23)6-2/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18+,19-,23?/m0/s1
InChIKeyUTAYFDCTZTXYHU-ROIOCTRCSA-N
XLogP3.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 161009685
ethyl (1R)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 57890961
(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176563
(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176570
(1S,4R,6R,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176579
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58213373
methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
CID 58275613
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58275615
ethyl (1S,4R,6R,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58275616
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S)-4-methoxy-1-[(2S)-2-(methylamino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58275625
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 58275630

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 157173678) is methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCC[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CC1(C(=O)OC)C[C@H]1C=C.
What is the InChIKey of methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is UTAYFDCTZTXYHU-ROIOCTRCSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-7-8-9-10-11-16(3)21(27)24-15-18(25)12-19(24)20(26)14-23(22(28)29-4)13-17(23)6-2/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18+,19-,23?/m0/s1.
What are the key properties of methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157173678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).